butyl 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxylate

• ChemBase ID: 324230
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)OCCCC)CCCC1
• Canonical SMILES: CCCCOC(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C17H22FN3O2/c1-2-3-10-23-17(22)21-9-5-4-6-15(21)16-19-13-8-7-12(18)11-14(13)20-16/h7-8,11,15H,2-6,9-10H2,1H3,(H,19,20)
• InChIKey: GXWMJXIMWGMEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: butyl 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carboxylate
• Synonyms: butyl 2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5403621
• LogD (pH = 7.4): 3.6475723
• Log P: 3.6491761
• Molar Refractivity: 84.7103 cm^3
• Polarizability: 33.887608 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.51
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5